ethyl 6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate - ≥95% , CAS No.176383-56-5

CAS: 176383-56-5 Cat. No.: E1065666 Molecular Weight: 221.26 PubChem CID: 10751450

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1CNC2=C(O1)C=CC(=C2)C
• IUPAC Name: ethyl 6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
• InChIKey: XWBIKKKQPPGDEW-UHFFFAOYSA-N
• INCHI: 1S/C12H15NO3/c1-3-15-12(14)11-7-13-9-6-8(2)4-5-10(9)16-11/h4-6,11,13H,3,7H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1CNC2=C(O1)C=CC(=C2)C
• PubChem CID: 10751450
• Molecular Weight: 221.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: Benzomorpholines Secondary alkylarylamines Alkyl aryl ethers Benzenoids Carboxylic acid esters Amino acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzomorpholine - Benzoxazine - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Oxazinane - Benzenoid - Amino acid or derivatives - Carboxylic acid ester - Oxacycle - Secondary amine - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Amine - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 221.250 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 221.105 Da
• Monoisotopic Mass: 221.105 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 257.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1